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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C2H3OC2H5 (Ethene, ethoxy-)
1A C1
1910171554
InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3 INChIKey=FJKIXWOMBXYWOQ-UHFFFAOYSA-N
HF/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.4142 |
-0.2974 |
0.0691 |
|
2.4136 |
-0.3005 |
0.0734 |
| H2 |
-2.4421 |
-1.3620 |
0.2140 |
|
2.4397 |
-1.3619 |
0.2400 |
| H3 |
-3.3398 |
0.2451 |
0.0387 |
|
3.3403 |
0.2396 |
0.0312 |
| C4 |
-1.2745 |
0.3410 |
-0.0869 |
|
1.2750 |
0.3368 |
-0.0949 |
| H5 |
-1.2415 |
1.4100 |
-0.2320 |
|
1.2440 |
1.4027 |
-0.2618 |
| O6 |
-0.0830 |
-0.2812 |
-0.1050 |
|
0.0824 |
-0.2835 |
-0.0993 |
| C7 |
1.0491 |
0.5233 |
0.1166 |
|
-1.0481 |
0.5275 |
0.1067 |
| H8 |
0.9981 |
0.9640 |
1.1100 |
|
-0.9955 |
0.9884 |
1.0907 |
| H9 |
1.0708 |
1.3338 |
-0.6098 |
|
-1.0688 |
1.3230 |
-0.6361 |
| C10 |
2.2815 |
-0.3438 |
-0.0191 |
|
-2.2821 |
-0.3399 |
-0.0104 |
| H11 |
2.2598 |
-1.1489 |
0.7070 |
|
-2.2614 |
-1.1299 |
0.7321 |
| H12 |
2.3303 |
-0.7789 |
-1.0113 |
|
-2.3326 |
-0.7951 |
-0.9934 |
| H13 |
3.1766 |
0.2485 |
0.1456 |
|
-3.1760 |
0.2574 |
0.1428 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
H5 |
O6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| C1 |
|
1.0747 |
1.0734 |
1.3156 |
2.0931 |
2.3377 |
3.5595 |
3.7839 |
3.9072 |
4.6967 |
4.7935 |
4.8897 |
5.6179 |
| H2 |
1.0747 |
| 1.8491 |
2.0866 |
3.0535 |
2.6144 |
3.9689 |
4.2483 |
4.5039 |
4.8376 |
4.7325 |
4.9615 |
5.8453 |
| H3 |
1.0734 |
1.8491 |
| 2.0714 |
2.4152 |
3.3022 |
4.3984 |
4.5257 |
4.5890 |
5.6523 |
5.8091 |
5.8568 |
6.5173 |
| C4 |
1.3156 |
2.0866 |
2.0714 |
|
1.0793 |
1.3443 |
2.3396 |
2.6430 |
2.5998 |
3.6219 |
3.9168 |
3.8863 |
4.4581 |
| H5 |
2.0931 |
3.0535 |
2.4152 |
1.0793 |
| 2.0539 |
2.4809 |
2.6488 |
2.3442 |
3.9412 |
4.4373 |
4.2611 |
4.5838 |
| O6 |
2.3377 |
2.6144 |
3.3022 |
1.3443 |
2.0539 |
|
1.4064 |
2.0483 |
2.0479 |
2.3668 |
2.6270 |
2.6255 |
3.3118 |
| C7 |
3.5595 |
3.9689 |
4.3984 |
2.3396 |
2.4809 |
1.4064 |
|
1.0879 |
1.0886 |
1.5129 |
2.1472 |
2.1469 |
2.1453 |
| H8 |
3.7839 |
4.2483 |
4.5257 |
2.6430 |
2.6488 |
2.0483 |
1.0879 |
| 1.7605 |
2.1523 |
2.4937 |
3.0516 |
2.4875 |
| H9 |
3.9072 |
4.5039 |
4.5890 |
2.5998 |
2.3442 |
2.0479 |
1.0886 |
1.7605 |
| 2.1515 |
3.0514 |
2.4922 |
2.4865 |
| C10 |
4.6967 |
4.8376 |
5.6523 |
3.6219 |
3.9412 |
2.3668 |
1.5129 |
2.1523 |
2.1515 |
|
1.0844 |
1.0845 |
1.0859 |
| H11 |
4.7935 |
4.7325 |
5.8091 |
3.9168 |
4.4373 |
2.6270 |
2.1472 |
2.4937 |
3.0514 |
1.0844 |
| 1.7592 |
1.7630 |
| H12 |
4.8897 |
4.9615 |
5.8568 |
3.8863 |
4.2611 |
2.6255 |
2.1469 |
3.0516 |
2.4922 |
1.0845 |
1.7592 |
| 1.7636 |
| H13 |
5.6179 |
5.8453 |
6.5173 |
4.4581 |
4.5838 |
3.3118 |
2.1453 |
2.4875 |
2.4865 |
1.0859 |
1.7630 |
1.7636 |
|
Maximum atom distance is 6.5173Å
between atoms H3 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
O6 |
123.011 |
|
C4 |
O6 |
C7 |
116.525 |
|
O6 |
C7 |
C10 |
108.284 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H5 |
121.535 |
|
H2 |
C1 |
H3 |
118.819 |
|
H2 |
C1 |
C4 |
121.276 |
|
H3 |
C1 |
C4 |
119.899 |
|
H5 |
C4 |
O6 |
115.441 |
|
O6 |
C7 |
H8 |
109.750 |
|
O6 |
C7 |
H9 |
109.677 |
|
C7 |
C10 |
H11 |
110.435 |
|
C7 |
C10 |
H12 |
110.409 |
|
C7 |
C10 |
H13 |
110.196 |
|
H8 |
C7 |
H9 |
107.971 |
|
H8 |
C7 |
C10 |
110.629 |
|
H9 |
C7 |
C10 |
110.526 |
|
H11 |
C10 |
H12 |
108.405 |
|
H11 |
C10 |
H13 |
108.651 |
|
H12 |
C10 |
H13 |
108.689 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.